Gaussian 09 GINC-KIMIK2158 CBGUSER 000161271 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.1889999999998 0 1 AuxInfo=1/0/N:24,23,22,17,18,19,20,16,12,14,21,11,9,8,15,7,10,13,5,4,6,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s4s7;s5s7;s8;s2s10;s9;s3s12s13;s9s11;s14;s14;s17;s18;s6s19s20;s2;s3;s6;s12;s16;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30656.inp" -scrdir="/scratch/" chk=000161271.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000161271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 11 12 12 13 14 14 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 24 24 24 8 9 13 22 15 23 10 31 11 21 24 8 10 11 12 14 16 13 16 15 25 15 17 18 26 19 27 20 28 21 29 21 30 32 33 34 35 36 37 38 39 40 1.3719 1.3866 1.3643 1.4253 1.3629 1.426 1.3635 0.9691 1.2232 1.3607 1.4269 1.3939 1.3967 1.4708 1.3951 1.4767 1.3425 1.3955 1.4769 1.3951 1.0871 1.3956 1.3969 1.397 1.0837 1.3948 1.0867 1.3949 1.0874 1.395 1.0866 1.395 1.0847 1.0946 1.0934 1.0946 1.0946 1.0947 1.0934 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 13 15 10 21 8 8 10 1 1 7 1 1 14 4 4 7 5 5 7 8 8 15 2 2 10 9 9 17 3 3 12 9 9 11 14 14 19 14 14 20 17 17 21 18 18 21 6 6 19 2 2 2 32 32 33 3 3 3 35 35 36 6 6 6 38 38 39 1 2 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 22 23 31 24 10 11 11 7 12 12 14 16 16 7 13 13 7 16 16 15 25 25 10 15 15 17 18 18 12 13 13 11 26 26 19 27 27 20 28 28 21 29 29 21 30 30 19 20 20 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.4498 116.9537 117.0089 110.7695 117.0868 120.3865 118.84 120.7735 122.86 117.1604 119.9796 113.9777 124.2593 121.7556 122.0185 118.474 119.5075 122.3324 121.4532 116.2145 119.8098 120.1337 120.0565 120.0802 119.7353 120.1845 120.1974 120.1092 119.6934 119.319 120.5488 120.1321 119.3729 124.1543 116.4631 120.1539 122.1114 117.7203 120.1602 121.402 118.4356 120.0116 119.6904 120.2974 119.9951 116.1977 123.8071 119.9872 120.027 119.9858 110.6716 108.2524 110.6202 108.6036 110.0257 108.5996 110.6396 110.5035 108.262 110.0835 108.6345 108.6537 111.5477 111.5439 107.176 112.277 106.9739 106.969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 9 9 8 8 22 22 13 13 13 23 23 15 15 15 31 31 24 24 21 21 21 10 10 11 11 8 8 11 11 8 8 10 10 1 1 7 7 1 1 16 16 1 1 14 14 4 4 7 7 5 5 7 7 8 8 25 25 2 2 10 10 9 9 18 18 9 9 17 17 14 14 27 27 14 14 28 28 17 17 29 29 18 18 30 30 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 9 9 13 13 22 22 22 15 15 23 23 23 10 10 21 21 24 24 24 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 14 16 10 15 32 33 34 12 13 35 36 37 7 13 19 20 38 39 40 1 12 1 12 4 13 4 13 5 16 5 16 15 25 15 25 17 18 17 18 11 26 11 26 2 15 2 15 9 26 9 26 3 13 3 13 3 12 3 12 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 6 20 6 20 6 19 6 19 -0.4044 179.6366 179.7624 0.743 90.0859 -89.9872 -60.7924 -179.7046 61.418 89.9188 -89.9908 60.5661 -61.616 179.5031 0.3885 -179.6795 -179.9991 0.0109 63.1899 -63.2568 179.9706 -179.9697 -0.0118 -0.0159 179.942 179.9264 -0.0049 -0.0265 -179.9578 -179.892 0.144 0.0616 -179.9024 179.9874 -0.0523 0.0272 179.9875 150.9577 -29.0593 -29.9953 149.9876 -0.6137 178.2046 -179.56 -0.7417 -0.001 -179.9276 179.9327 0.0062 -179.8102 1.2821 0.1541 -178.7536 -179.9359 -0.0259 0.1037 -179.9863 -0.0087 -179.9175 179.9181 0.0092 179.9991 -1.4142 0.0161 178.6028 -179.987 -0.5323 -0.004 179.4507 -0.024 179.7032 -178.6717 1.0555 -0.0003 179.8852 -179.471 0.4145 -179.9703 0.0197 0.3042 -179.7059 179.9824 -0.0076 0.1061 -179.8839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 205 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 12402 LenP2D= 38962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.55D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00613 0.01073 0.01335 0.01359 0.01393 0.01797 0.01798 0.01895 0.01984 0.02040 0.02077 0.02118 0.02134 0.02140 0.02144 0.02150 0.02151 0.02154 0.02156 0.02156 0.02158 0.02165 0.02203 0.02209 0.02234 0.02368 0.02612 0.02874 0.03820 0.09832 0.10108 0.10228 0.10730 0.10836 0.10845 0.11364 0.13682 0.14817 0.15414 0.15955 0.15999 0.16000 0.16000 0.16001 0.16002 0.16008 0.16026 0.16037 0.16087 0.16166 0.16313 0.20086 0.21422 0.21995 0.22539 0.23124 0.23743 0.24092 0.24309 0.24537 0.24893 0.24990 0.24998 0.25056 0.25127 0.25427 0.27265 0.30713 0.30981 0.33208 0.33880 0.34032 0.34153 0.34209 0.34265 0.34301 0.34387 0.34513 0.34698 0.34816 0.35112 0.35137 0.35201 0.35219 0.35524 0.35644 0.35988 0.36648 0.39382 0.40579 0.41685 0.42164 0.42455 0.43378 0.43720 0.44866 0.45551 0.45949 0.46247 0.46560 0.46604 0.46961 0.48061 0.48435 0.49228 0.50691 0.53946 0.55362 0.56836 0.61591 0.62438 0.85766 0.94282 RFO step: Lambda=-8.21962810D-08. 1 2 0.00120795 0.00000087 0.00000061 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.66717 2.65025 2.65295 2.80348 2.63997 2.80127 2.60507 1.99277 2.47109 2.63677 2.77469 2.68087 2.71045 2.75884 2.64150 2.78130 2.61949 2.68681 2.73434 2.67934 2.06210 2.70784 2.69663 2.68501 2.06119 2.64532 2.06778 2.66100 2.06554 2.68487 2.06690 2.68017 2.06675 2.08037 2.07984 2.09077 2.07903 2.09097 2.07921 2.09129 2.09127 2.07739 2.09724 2.04411 2.07686 1.85202 2.05846 2.07610 2.09986 2.10712 2.10087 2.05274 2.12944 1.95972 2.10778 2.21569 2.07912 2.10687 2.09712 2.10816 2.14296 2.03207 2.07196 2.12669 2.08453 2.14909 2.06190 2.07148 2.11518 2.10590 2.06210 2.00587 2.15690 2.11848 2.12850 2.10472 2.04997 2.11204 2.10294 2.06820 2.11896 2.07625 2.08797 2.09568 2.11792 2.06958 2.08564 2.08292 2.11463 2.01158 2.17967 2.09194 1.92780 1.82671 1.92091 1.93964 1.92531 1.92138 1.93763 1.91421 1.82439 1.92229 1.94356 1.91961 1.93991 1.93982 1.83247 1.91732 1.91631 1.91639 0.00819 -3.11615 3.13949 -0.00269 0.85589 -2.32687 -1.10926 3.08490 1.02087 2.36048 -0.84716 1.03623 -1.09211 3.13366 0.00322 -3.12605 3.13961 -0.00155 1.07266 -1.06864 -3.13961 -3.13674 -0.01318 -0.01099 3.11257 3.12168 -0.03216 -0.00400 3.12534 -3.13303 0.00810 -0.00757 3.13357 -3.13556 0.00576 0.02359 -3.11828 -3.11734 0.02471 0.02488 -3.11626 0.00005 -3.13850 3.14096 0.00241 0.01109 -3.08912 -3.11806 0.06491 3.13841 -0.00614 -0.00271 3.13593 3.08819 0.01105 -0.05313 -3.13027 0.05448 3.12591 -3.12640 -0.05498 -3.14043 0.00363 0.00072 -3.13841 3.14041 -0.00025 -0.00075 -3.14141 -0.00029 -3.14068 3.13889 -0.00150 0.00034 -3.14055 3.14099 0.00010 -3.14133 -0.00014 -0.00090 3.14028 3.14126 0.00012 -0.00105 3.14099 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00010 -0.00003 0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00008 -0.00004 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00022 -0.00021 0.00005 -0.00003 0.00015 0.00006 0.00003 0.00010 -0.00007 0.00000 -0.00006 0.00005 0.00004 0.00015 -0.00007 -0.00002 0.00001 0.00006 0.00162 0.00162 0.00158 0.00158 0.00008 0.00016 0.00012 0.00021 -0.00008 -0.00007 -0.00015 -0.00014 -0.00005 -0.00014 -0.00016 -0.00024 0.00019 -0.00006 0.00014 -0.00011 -0.00014 0.00013 -0.00014 0.00012 0.00013 0.00028 0.00013 0.00028 -0.00013 -0.00009 -0.00013 -0.00009 -0.00003 0.00004 -0.00017 -0.00011 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00009 -0.00009 -0.00015 0.00003 0.00010 0.00003 0.00010 -0.00008 -0.00003 0.00010 0.00010 -0.00007 0.00019 0.00000 0.00038 -0.00006 -0.00001 -0.00013 0.00010 0.00000 -0.00003 -0.00011 -0.00006 0.00002 -0.00002 -0.00009 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00009 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00003 0.00000 -0.00004 -0.00003 -0.00005 0.00004 0.00004 -0.00005 0.00010 -0.00019 0.00026 -0.00024 0.00010 -0.00002 0.00004 -0.00002 -0.00011 0.00010 0.00001 0.00003 -0.00005 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00002 0.00013 -0.00016 -0.00010 0.00004 0.00005 0.00001 -0.00001 0.00000 -0.00011 0.00016 -0.00004 0.00002 -0.00015 0.00013 0.00002 -0.00010 0.00008 -0.00001 -0.00005 0.00006 -0.00003 0.00002 0.00001 0.00002 0.00016 -0.00017 0.00001 -0.00001 0.00001 -0.00005 0.00004 -0.00007 0.00003 -0.00001 0.00008 -0.00010 -0.00012 -0.00007 -0.00001 0.00016 0.00014 0.00007 0.00008 0.00004 -0.00025 0.00004 0.00003 -0.00016 -0.00017 0.00006 0.00003 0.00059 0.00055 0.00136 0.00134 0.00127 0.00033 0.00050 -0.00064 -0.00048 -0.00054 0.00025 0.00028 0.00016 0.00021 -0.00044 -0.00023 -0.00033 0.00006 0.00007 0.00016 0.00017 -0.00001 -0.00004 -0.00011 -0.00015 -0.00003 -0.00003 0.00008 0.00007 0.00004 -0.00005 0.00003 -0.00006 0.00168 0.00169 0.00171 0.00172 0.00010 0.00023 0.00007 0.00020 -0.00016 -0.00012 -0.00013 -0.00008 -0.00010 -0.00023 -0.00010 -0.00023 0.00001 -0.00017 0.00009 -0.00008 0.00006 0.00023 0.00001 0.00019 0.00017 0.00033 0.00015 0.00031 -0.00015 -0.00010 -0.00013 -0.00008 -0.00004 0.00001 -0.00019 -0.00015 -0.00001 -0.00006 -0.00006 -0.00011 -0.00006 -0.00011 -0.00010 -0.00015 0.00007 0.00013 0.00012 0.00018 2.66709 2.65021 2.65305 2.80358 2.63990 2.80147 2.60507 1.99316 2.47104 2.63677 2.77456 2.68097 2.71044 2.75881 2.64138 2.78124 2.61951 2.68679 2.73425 2.67937 2.06209 2.70781 2.69664 2.68501 2.06120 2.64529 2.06777 2.66090 2.06553 2.68485 2.06689 2.68022 2.06673 2.08037 2.07981 2.09076 2.07899 2.09094 2.07917 2.09133 2.09131 2.07734 2.09735 2.04391 2.07711 1.85178 2.05856 2.07608 2.09990 2.10710 2.10076 2.05284 2.12945 1.95975 2.10774 2.21570 2.07914 2.10687 2.09710 2.10813 2.14298 2.03207 2.07198 2.12683 2.08437 2.14899 2.06195 2.07153 2.11519 2.10589 2.06210 2.00576 2.15706 2.11844 2.12851 2.10457 2.05009 2.11206 2.10283 2.06829 2.11895 2.07620 2.08804 2.09565 2.11793 2.06960 2.08566 2.08308 2.11445 2.01158 2.17965 2.09195 1.92775 1.82675 1.92084 1.93966 1.92529 1.92146 1.93753 1.91409 1.82432 1.92228 1.94372 1.91975 1.93998 1.93990 1.83251 1.91708 1.91635 1.91642 0.00803 -3.11632 3.13955 -0.00266 0.85648 -2.32632 -1.10789 3.08624 1.02214 2.36081 -0.84666 1.03559 -1.09259 3.13311 0.00347 -3.12577 3.13976 -0.00134 1.07221 -1.06887 -3.13994 -3.13668 -0.01311 -0.01083 3.11275 3.12167 -0.03220 -0.00411 3.12520 -3.13306 0.00807 -0.00749 3.13364 -3.13552 0.00571 0.02362 -3.11834 -3.11566 0.02640 0.02659 -3.11453 0.00015 -3.13826 3.14103 0.00262 0.01093 -3.08924 -3.11818 0.06483 3.13831 -0.00637 -0.00281 3.13570 3.08820 0.01088 -0.05304 -3.13035 0.05454 3.12614 -3.12639 -0.05479 -3.14026 0.00396 0.00087 -3.13810 3.14026 -0.00035 -0.00088 -3.14149 -0.00032 -3.14067 3.13870 -0.00165 0.00032 -3.14061 3.14093 0.00000 -3.14138 -0.00025 -0.00100 3.14013 3.14134 0.00025 -0.00092 3.14118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000016 0.006226 0.001208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.191722e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 11 12 12 13 14 14 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 24 24 24 8 9 13 22 15 23 10 31 11 21 24 8 10 11 12 14 16 13 16 15 25 15 17 18 26 19 27 20 28 21 29 21 30 32 33 34 35 36 37 38 39 40 1.4114 1.4024 1.4039 1.4835 1.397 1.4824 1.3785 1.0545 1.3076 1.3953 1.4683 1.4187 1.4343 1.4599 1.3978 1.4718 1.3862 1.4218 1.447 1.4178 1.0912 1.4329 1.427 1.4208 1.0907 1.3998 1.0942 1.4081 1.093 1.4208 1.0938 1.4183 1.0937 1.1009 1.1006 1.1064 1.1002 1.1065 1.1003 1.1067 1.1067 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 13 15 10 21 8 8 10 1 1 7 1 1 14 4 4 7 5 5 7 8 8 15 2 2 10 9 9 17 3 3 12 9 9 11 14 14 19 14 14 20 17 17 21 18 18 21 6 6 19 2 2 2 32 32 33 3 3 3 35 35 36 6 6 6 38 38 39 1 2 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 22 23 31 24 10 11 11 7 12 12 14 16 16 7 13 13 7 16 16 15 25 25 10 15 15 17 18 18 12 13 13 11 26 26 19 27 27 20 28 28 21 29 29 21 30 30 19 20 20 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 120.1632 117.1187 118.9951 106.1129 117.941 118.9517 120.313 120.729 120.3712 117.6134 122.0077 112.2834 120.7671 126.9494 119.1249 120.715 120.1563 120.7886 122.7824 116.429 118.7146 121.8506 119.4348 123.1339 118.1383 118.687 121.1909 120.6592 118.1499 114.9278 123.5815 121.38 121.9538 120.5916 117.4543 121.0112 120.4893 118.4994 121.4074 118.9605 119.6321 120.0738 121.3477 118.5785 119.4983 119.3425 121.1592 115.2549 124.8856 119.8595 110.4549 104.6627 110.0601 111.1331 110.3119 110.0869 111.0177 109.6761 104.5299 110.1394 111.358 109.9855 111.1485 111.1433 104.9929 109.8546 109.7963 109.8009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 9 9 8 8 22 22 13 13 13 23 23 15 15 15 31 31 24 24 21 21 21 10 10 11 11 8 8 11 11 8 8 10 10 1 1 7 7 1 1 16 16 1 1 14 14 4 4 7 7 5 5 7 7 8 8 25 25 2 2 10 10 9 9 18 18 9 9 17 17 14 14 27 27 14 14 28 28 17 17 29 29 18 18 30 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 9 9 13 13 22 22 22 15 15 23 23 23 10 10 21 21 24 24 24 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 14 16 10 15 32 33 34 12 13 35 36 37 7 13 19 20 38 39 40 1 12 1 12 4 13 4 13 5 16 5 16 15 25 15 25 17 18 17 18 11 26 11 26 2 15 2 15 9 26 9 26 3 13 3 13 3 12 3 12 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 6 20 6 20 6 19 6 0.4692 -178.5422 179.8797 -0.154 49.0387 -133.3199 -63.5556 176.752 58.4916 135.2454 -48.5389 59.3718 -62.5732 179.5453 0.1846 -179.1096 179.8862 -0.0891 61.4588 -61.2283 -179.8862 -179.7219 -0.755 -0.6296 178.3373 178.8591 -1.8426 -0.2293 179.069 -179.5095 0.4641 -0.4335 179.5401 -179.6544 0.3297 1.3515 -178.6644 -178.6105 1.4155 1.4257 -178.5483 0.0028 -179.8227 179.9639 0.1384 0.6355 -176.9937 -178.6515 3.7193 179.8177 -0.3516 -0.1554 179.6753 176.9403 0.633 -3.0443 -179.3515 3.1215 179.1014 -179.1298 -3.1499 -179.9333 0.2077 0.0413 -179.8177 179.932 -0.0146 -0.0428 -179.9893 -0.0164 -179.9476 179.8453 -0.0859 0.0192 -179.9403 179.9655 0.0059 -179.9848 -0.0082 -0.0518 179.9249 179.9811 0.0068 -0.0601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1889999999998 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9.591714 8.722742 6.734092 2.378468 6.613683 6.166614 3.810030 8.044047 5.890093 7.234031 8.917011 2.460525 8.541878 4.445315 1.399843 2.819025 0.000000 4.136667 9.757044 8.395819 8.851721 7.431261 2.494425 6.470404 5.540017 3.811887 7.853467 6.285015 6.207422 8.363540 2.467167 7.619593 5.020586 2.828443 1.408139 2.456954 0.000000 5.017215 10.654478 9.555112 9.411592 7.668304 1.395321 7.136130 6.420569 4.318799 8.562985 6.668442 7.277280 9.250711 2.847014 8.661916 5.273013 2.443654 2.441551 1.420772 1.418286 0.000000 6.489943 1.483540 4.092582 2.919441 5.335433 12.788979 4.404362 5.111586 7.174435 3.043676 5.389360 4.831998 2.463842 8.605265 3.636559 6.723394 9.606388 9.190948 10.946167 10.590274 11.400328 0.000000 5.977408 2.884858 1.482370 5.379162 7.246001 12.066935 5.168711 4.806974 7.204756 4.441810 6.601136 3.614298 3.084458 8.341469 2.481273 7.467310 9.660238 8.343167 10.778056 9.616689 10.766412 4.183199 0.000000 7.033808 12.649551 11.163998 11.691944 10.082263 1.468302 9.339542 8.437438 6.599347 10.736956 9.027660 9.056993 11.258563 5.155936 10.474286 7.670053 4.895971 4.304628 3.728353 2.897575 2.454133 13.477654 12.368471 0.000000 2.647725 4.605498 2.563194 5.323756 5.835555 8.329809 3.459006 2.180481 4.047126 3.945702 4.675912 1.091217 3.466427 4.860004 2.172947 4.851762 6.269882 4.618006 7.228018 5.853114 7.057531 5.739576 3.824850 8.602398 0.000000 3.415447 7.159223 7.502355 4.945227 2.661110 6.449989 3.454657 3.911595 2.156407 4.681619 2.176843 5.307758 5.918913 2.835926 6.158204 1.090735 2.775979 4.238845 4.126638 5.237483 5.192792 7.534557 8.522178 7.644489 5.923345 0.000000 4.130904 8.959435 8.803834 6.985133 4.770782 4.527273 5.177717 5.159515 2.762560 6.541420 4.144816 6.454154 7.630450 2.195023 7.572499 2.745073 1.094223 3.443380 2.149097 3.922491 3.426165 9.450930 9.917892 5.845384 6.769263 2.110233 0.000000 2.342281 7.745702 6.233188 7.222246 6.304452 4.653135 4.797379 3.636721 2.718317 6.070162 5.025394 4.096936 6.377771 2.171983 5.514469 4.104297 3.433093 1.093038 3.912054 2.167853 3.431964 8.658246 7.469000 4.963693 3.686736 4.750536 4.349424 0.000000 5.839620 11.179898 10.608075 9.413428 7.259751 2.557125 7.433079 7.113972 4.702205 8.846872 6.561978 8.240322 9.804591 3.459053 9.515798 5.122836 2.179198 3.912542 1.093758 3.438227 2.168324 11.756988 11.779340 4.023055 8.284447 4.599600 2.491109 5.005577 0.000000 4.746507 10.229688 8.592545 9.587956 8.346560 2.790028 7.171728 6.099290 4.677884 8.501873 7.149806 6.558345 8.861855 3.449382 7.973616 5.963013 3.922015 2.165251 3.456133 1.093675 2.193818 11.126369 9.803704 2.598870 6.032377 6.267488 5.016121 2.484503 4.349879 0.000000 4.733042 3.922013 5.707960 1.054531 1.552226 10.252252 2.381417 3.795169 4.662132 1.954307 2.221231 4.624025 3.277890 6.087259 4.408671 3.641963 6.680090 7.136703 8.079827 8.472143 8.889548 3.914585 6.275963 11.243178 5.696080 4.127369 6.219017 7.040761 8.689601 9.293094 0.000000 6.512931 2.134091 4.869002 2.234640 4.647573 12.681769 4.208454 5.181440 6.997298 2.841989 4.941124 5.186695 2.787191 8.457996 4.154718 6.348078 9.333574 9.198686 10.707899 10.598785 11.290883 1.100883 5.009260 13.476032 6.191402 7.048595 9.058657 8.783952 11.447264 11.227775 3.151946 0.000000 7.494753 2.058843 4.563093 3.861240 6.341289 13.833889 5.444952 6.098958 8.228063 4.057216 6.444030 5.686702 3.334919 9.656360 4.382354 7.790796 10.677010 10.202722 12.014668 11.601655 12.445379 1.100606 4.333544 14.491826 6.524218 8.600037 10.526302 9.626849 12.833583 12.103067 4.865627 1.815751 0.000000 6.382184 2.133301 4.107957 3.362863 5.506399 12.570887 4.481353 5.071653 7.085421 3.307472 5.466017 4.778682 2.747534 8.466008 3.697194 6.708411 9.481388 9.000076 10.787679 10.373555 11.199779 1.106386 4.483030 13.227584 5.624446 7.526693 9.368242 8.454927 11.609119 10.882333 4.241682 1.811531 1.808824 0.000000 6.447090 2.182848 2.139543 4.933425 7.067544 12.711241 5.223545 5.152066 7.570533 4.232340 6.606890 4.132088 2.863562 8.816717 2.791545 7.641458 10.076055 8.969196 11.269111 10.294121 11.375635 3.349691 1.100174 13.106034 4.566825 8.656180 10.225189 8.161942 12.232479 10.565194 5.915341 4.207728 3.336419 3.788413 0.000000 5.912386 3.369389 2.127510 5.521248 7.241287 11.856704 5.208403 4.821925 7.103543 4.589783 6.579302 3.712610 3.401057 8.198462 2.795955 7.385111 9.492563 8.196269 10.587117 9.443649 10.572903 4.791839 1.106496 12.159141 3.885385 8.419392 9.755264 7.348404 11.576734 9.632987 6.350423 5.462667 4.972645 5.246873 1.809140 0.000000 6.719529 3.805866 2.055824 6.414611 8.273986 12.625546 6.132112 5.639730 8.014244 5.459944 7.582364 4.342296 4.077698 9.067853 3.341011 8.382579 10.428649 8.932218 11.484916 10.145381 11.364786 4.955225 1.100273 12.817407 4.330644 9.454317 10.759195 7.988134 12.514912 10.227888 7.319457 5.878562 4.975440 5.132620 1.817330 1.807522 0.000000 6.909537 12.444874 10.855891 11.629021 10.136573 2.133801 9.254185 8.287045 6.598565 10.624168 9.039481 8.823420 11.070454 5.212033 10.232581 7.731155 5.130543 4.234017 4.099721 2.886956 2.779619 13.235221 12.119517 1.106663 8.315905 7.791872 6.122114 4.761803 4.522023 2.396226 11.233255 13.295067 14.242896 12.904783 12.867925 11.998580 12.509254 0.000000 6.898679 12.440513 10.836971 11.625071 10.142474 2.133729 9.250816 8.276084 6.595831 10.618498 9.041927 8.800136 11.063594 5.209146 10.212052 7.734933 5.127692 4.231306 4.097466 2.884879 2.777919 13.369206 11.964961 1.106652 8.280969 7.801966 6.118401 4.759402 4.519713 2.395570 11.232577 13.404543 14.350766 13.182584 12.751264 11.680789 12.389140 1.811429 0.000000 8.094779 13.724408 12.263166 12.692925 10.992481 2.049277 10.365219 9.502630 7.591180 11.773411 9.984425 10.148933 12.330056 6.129735 11.565667 8.597387 5.709699 5.367798 4.427168 3.967442 3.325081 14.535583 13.464284 1.099309 9.701493 8.484156 6.576218 6.058603 4.479523 3.693195 12.205126 14.509150 15.557682 14.281706 14.201156 13.243587 13.911910 1.804779 1.804822 0.000000 0.5600330 0.0961029 0.0828874 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 12248 LenP2D= 38449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.04D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1145.01347788200 -1145.12398845791 -0.110510575905 -1145.18737677872 -0.063388320808 -1144.59769101244 0.589685766273 -1145.31207637213 -0.714385359682 -1145.35806285193 -0.045986479799 -1145.36148709451 -0.003424242584 -1145.36163116656 -0.000144072048 -1145.36171027456 -0.000079108004 -1145.36171669594 -0.000006421375 -1145.36176440670 -0.000047710760 -1145.36176442383 -0.000000017133 -1145.36176467260 -0.000000248774 -1145.36176480326 -0.000000130658 -1145.36176485379 -0.000000050531 -1145.36176485471 -0.000000000918 -1145.36176485477 -0.000000000064 -1145.36176485478 -0.000000000002 -1145.36176485 18 1.141852928193e+03 -6.599863946482e+03 2.351442212535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699681306. IVT= 245478 IEndB= 245478 NGot= 2818572288 MDV= 2129064055 LenX= 2129064055 LenY= 2128989630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71749361e+00 -1.82082199e+00 4.94676392e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018973995 -0.002748436 -0.000249225 -0.020454875 -0.004594006 0.030317202 -0.013337088 -0.013095279 -0.030741196 -0.034597523 -0.015197872 -0.003336752 -0.038649032 0.085567468 0.013901834 0.024173641 0.020243990 -0.010554593 0.026547345 0.018925709 0.003187455 -0.023444409 -0.017914978 -0.001618519 0.038095820 -0.015017566 -0.002799459 -0.007360534 0.005783915 0.001056545 0.043439082 -0.066190430 -0.012204425 0.014665269 -0.011527571 -0.000810648 -0.005936381 0.004547657 -0.005494464 -0.028463590 -0.005135754 0.000974329 0.019645543 0.004720711 0.005640568 -0.040826172 0.019636291 0.002537745 0.012173194 0.008294062 -0.004207748 0.002668332 -0.008846066 0.001385055 0.002959795 0.015545214 -0.005420892 -0.018208363 -0.012751468 0.007204546 -0.004520655 -0.011016886 0.004991996 -0.008543063 0.003659580 -0.016346432 -0.006846377 -0.008205144 0.014642016 0.018490219 -0.010893792 0.001791624 0.001628200 -0.003882856 -0.000973502 0.004770221 0.001049486 0.001102552 -0.004368772 0.003462951 -0.001419020 -0.005678719 -0.000998076 0.000240261 0.005200006 0.001791891 -0.001573795 0.005692395 -0.002944695 0.000718154 0.027666030 0.025230083 0.003693084 0.002156469 0.007178582 -0.004613535 -0.004363140 0.000068712 0.003866882 0.001618365 -0.006074649 -0.006927331 -0.003648066 0.004239930 0.006561273 0.007084620 -0.002848852 0.006285734 -0.002401385 -0.003127902 -0.004138576 -0.005759027 -0.006733948 -0.000883715 -0.004955464 -0.004045230 0.006238341 0.004714095 0.003845224 -0.002023371 0.085567468 0.016619915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1145.40105085346 -1145.40106621317 -0.000015359713 -1145.40106562645 0.000000586717 -1145.40106633483 -0.000000708380 -1145.40106633085 0.000000003983 -1145.40106634788 -0.000000017030 -1145.40106634823 -0.000000000348 -1145.40106634825 -0.000000000025 -1145.40106634827 -0.000000000013 -1145.40106635 9 1.140094163714e+03 -6.536403476113e+03 2.320953035760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699681306. IVT= 245478 IEndB= 245478 NGot= 2818572288 MDV= 2129064055 LenX= 2129064055 LenY= 2128989630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.51128 0.26210 0.51236 0.23666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.293207 -0.303648 -0.280649 -0.435679 -0.349938 -0.254426 -0.002701 0.269036 0.252082 0.140026 0.256394 -0.596952 0.030254 0.341640 0.270071 -0.433339 -0.351902 -0.356543 -0.367494 -0.353029 0.324129 -0.517551 -0.520020 -0.536360 0.283746 0.250739 0.232340 0.269402 0.257622 0.246281 0.382925 0.281640 0.225649 0.214979 0.273898 0.217122 0.229174 0.226700 0.226615 0.250972 0.00000 1.62725087e+00 -1.64401800e+00 5.77515678e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1361 -4.1787 0.0147 5.8795 -103.6266 -138.5072 -140.7061 -4.5142 2.2123 -4.6746 23.9867 -10.8939 -13.0928 -4.5142 2.2123 -4.6746 84.8147 -7.6747 -0.7741 60.0583 -121.6443 -17.7787 -25.3417 9.2251 14.7744 21.2457 -11086.9191 -2362.6577 -256.1061 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AuxInfo=1/0/N:24,23,22,17,18,19,20,16,12,14,21,11,9,8,15,7,10,13,5,4,6,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s4s7;s5s7;s8;s2s10;s9;s3s12s13;s9s11;s14;s14;s17;s18;s6s19s20;s2;s3;s6;s12;s16;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000161271 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1889999999998 0 1 AuxInfo=1/0/N:24,23,22,17,18,19,20,16,12,14,21,11,9,8,15,7,10,13,5,4,6,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s4s7;s5s7;s8;s2s10;s9;s3s12s13;s9s11;s14;s14;s17;s18;s6s19s20;s2;s3;s6;s12;s16;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1369.inp" -scrdir="/scratch/" chk=000161271-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000161271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000037 0.113037 0.027229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.659917e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1929.9552422920 272 640 272 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1889999999998 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2.477531 2.515657 0.000000 2.403091 3.744581 2.373097 4.232836 4.868875 8.615620 2.463457 1.397819 3.694155 2.854750 3.790648 0.000000 4.246764 1.403880 2.493875 2.433950 4.284831 10.636060 2.475414 2.835598 5.111446 1.421800 3.814417 2.485837 0.000000 2.387141 7.896672 7.149433 6.568958 4.974127 4.238843 4.296569 3.714170 1.471799 5.727872 3.873003 4.783618 6.497426 0.000000 3.700138 2.433425 1.397010 3.725245 5.095549 10.012202 2.831389 2.422512 4.860798 2.455755 4.291090 1.417843 1.432926 6.081601 0.000000 2.424312 6.239785 6.423127 4.294483 2.419208 6.620304 2.470924 2.820881 1.386175 3.800210 1.446953 4.217086 4.945475 2.557422 5.091305 0.000000 3.723375 9.002544 8.495975 7.329442 5.346109 3.674590 5.267229 4.949616 2.525451 6.689457 4.491973 6.123135 7.625544 1.426994 7.362505 3.046302 0.000000 2.729346 8.359806 7.116872 7.471063 6.186716 3.752871 5.075362 4.135113 2.513509 6.449237 4.984677 4.864005 6.963269 1.420845 6.264913 3.821837 2.442993 0.000000 4.845563 10.307653 9.591714 8.722742 6.734092 2.378469 6.613682 6.166614 3.810029 8.044047 5.890093 7.234031 8.917011 2.460525 8.541878 4.445315 1.399842 2.819025 0.000000 4.136667 9.757044 8.395819 8.851721 7.431262 2.494425 6.470404 5.540017 3.811887 7.853467 6.285015 6.207423 8.363541 2.467168 7.619593 5.020586 2.828443 1.408139 2.456955 0.000000 5.017215 10.654478 9.555113 9.411592 7.668304 1.395321 7.136130 6.420569 4.318799 8.562986 6.668442 7.277280 9.250711 2.847015 8.661917 5.273014 2.443654 2.441551 1.420773 1.418287 0.000000 6.489943 1.483540 4.092581 2.919441 5.335433 12.788979 4.404362 5.111585 7.174435 3.043675 5.389359 4.831997 2.463841 8.605264 3.636558 6.723393 9.606388 9.190948 10.946166 10.590274 11.400327 0.000000 5.977408 2.884858 1.482369 5.379162 7.246001 12.066935 5.168711 4.806974 7.204756 4.441810 6.601136 3.614297 3.084458 8.341469 2.481274 7.467310 9.660238 8.343167 10.778055 9.616689 10.766412 4.183199 0.000000 7.033807 12.649551 11.163998 11.691944 10.082263 1.468302 9.339542 8.437438 6.599346 10.736956 9.027660 9.056993 11.258563 5.155936 10.474286 7.670053 4.895971 4.304628 3.728353 2.897574 2.454132 13.477654 12.368471 0.000000 2.647725 4.605498 2.563194 5.323756 5.835555 8.329808 3.459006 2.180482 4.047126 3.945703 4.675912 1.091217 3.466428 4.860003 2.172947 4.851762 6.269882 4.618006 7.228018 5.853114 7.057531 5.739576 3.824850 8.602398 0.000000 3.415447 7.159224 7.502356 4.945227 2.661110 6.449989 3.454657 3.911595 2.156407 4.681620 2.176844 5.307758 5.918914 2.835925 6.158205 1.090736 2.775979 4.238845 4.126637 5.237483 5.192792 7.534557 8.522179 7.644489 5.923345 0.000000 4.130904 8.959435 8.803835 6.985133 4.770782 4.527274 5.177717 5.159515 2.762559 6.541420 4.144816 6.454154 7.630451 2.195023 7.572498 2.745073 1.094223 3.443380 2.149097 3.922492 3.426165 9.450929 9.917892 5.845385 6.769262 2.110233 0.000000 2.342282 7.745702 6.233188 7.222246 6.304451 4.653135 4.797378 3.636721 2.718316 6.070162 5.025394 4.096936 6.377771 2.171983 5.514469 4.104296 3.433093 1.093038 3.912054 2.167853 3.431964 8.658245 7.468999 4.963692 3.686736 4.750535 4.349424 0.000000 5.839620 11.179898 10.608075 9.413428 7.259751 2.557125 7.433079 7.113971 4.702205 8.846872 6.561978 8.240322 9.804591 3.459053 9.515797 5.122837 2.179197 3.912541 1.093757 3.438227 2.168324 11.756987 11.779340 4.023055 8.284446 4.599600 2.491109 5.005577 0.000000 4.746508 10.229688 8.592545 9.587956 8.346560 2.790028 7.171728 6.099290 4.677883 8.501873 7.149807 6.558346 8.861855 3.449383 7.973616 5.963013 3.922016 2.165252 3.456133 1.093675 2.193818 11.126369 9.803703 2.598870 6.032376 6.267489 5.016121 2.484504 4.349879 0.000000 4.733042 3.922013 5.707961 1.054531 1.552226 10.252252 2.381418 3.795168 4.662132 1.954307 2.221231 4.624025 3.277890 6.087259 4.408671 3.641963 6.680091 7.136703 8.079827 8.472144 8.889548 3.914584 6.275964 11.243178 5.696080 4.127369 6.219017 7.040761 8.689601 9.293095 0.000000 6.512931 2.134091 4.869002 2.234640 4.647573 12.681769 4.208454 5.181440 6.997298 2.841989 4.941124 5.186694 2.787191 8.457996 4.154718 6.348078 9.333574 9.198686 10.707899 10.598785 11.290884 1.100883 5.009260 13.476032 6.191403 7.048596 9.058657 8.783952 11.447264 11.227776 3.151945 0.000000 7.494752 2.058843 4.563093 3.861240 6.341288 13.833889 5.444952 6.098957 8.228063 4.057216 6.444030 5.686701 3.334919 9.656359 4.382353 7.790795 10.677010 10.202721 12.014667 11.601655 12.445379 1.100606 4.333544 14.491825 6.524218 8.600037 10.526301 9.626848 12.833582 12.103067 4.865626 1.815751 0.000000 6.382184 2.133302 4.107958 3.362863 5.506399 12.570887 4.481354 5.071653 7.085422 3.307472 5.466017 4.778681 2.747534 8.466008 3.697194 6.708411 9.481389 9.000076 10.787679 10.373555 11.199779 1.106386 4.483030 13.227584 5.624447 7.526694 9.368242 8.454927 11.609119 10.882333 4.241682 1.811531 1.808823 0.000000 6.447089 2.182847 2.139543 4.933425 7.067544 12.711241 5.223544 5.152066 7.570533 4.232340 6.606889 4.132088 2.863561 8.816717 2.791545 7.641457 10.076055 8.969196 11.269110 10.294121 11.375635 3.349690 1.100174 13.106034 4.566825 8.656180 10.225189 8.161941 12.232479 10.565194 5.915341 4.207727 3.336419 3.788412 0.000000 5.912385 3.369388 2.127509 5.521248 7.241286 11.856703 5.208402 4.821925 7.103543 4.589783 6.579302 3.712609 3.401056 8.198461 2.795955 7.385110 9.492563 8.196268 10.587117 9.443648 10.572903 4.791839 1.106496 12.159140 3.885385 8.419392 9.755264 7.348404 11.576733 9.632986 6.350423 5.462666 4.972645 5.246873 1.809140 0.000000 6.719529 3.805865 2.055823 6.414611 8.273985 12.625545 6.132111 5.639730 8.014244 5.459944 7.582364 4.342295 4.077698 9.067853 3.341011 8.382578 10.428650 8.932218 11.484916 10.145380 11.364786 4.955224 1.100273 12.817407 4.330644 9.454317 10.759195 7.988134 12.514912 10.227887 7.319457 5.878562 4.975440 5.132620 1.817330 1.807523 0.000000 6.909538 12.444875 10.855891 11.629021 10.136573 2.133801 9.254185 8.287046 6.598565 10.624168 9.039481 8.823421 11.070454 5.212034 10.232581 7.731156 5.130543 4.234018 4.099722 2.886956 2.779619 13.235221 12.119517 1.106662 8.315905 7.791872 6.122115 4.761803 4.522023 2.396227 11.233255 13.295067 14.242896 12.904784 12.867925 11.998580 12.509254 0.000000 6.898679 12.440513 10.836970 11.625071 10.142474 2.133728 9.250815 8.276083 6.595830 10.618497 9.041927 8.800136 11.063594 5.209147 10.212052 7.734933 5.127692 4.231306 4.097467 2.884878 2.777919 13.369205 11.964960 1.106652 8.280968 7.801966 6.118401 4.759402 4.519713 2.395570 11.232577 13.404543 14.350765 13.182583 12.751264 11.680788 12.389140 1.811429 0.000000 8.094779 13.724408 12.263166 12.692925 10.992481 2.049277 10.365219 9.502630 7.591180 11.773411 9.984426 10.148934 12.330056 6.129735 11.565667 8.597387 5.709699 5.367798 4.427168 3.967442 3.325081 14.535583 13.464284 1.099310 9.701493 8.484156 6.576218 6.058604 4.479523 3.693195 12.205126 14.509150 15.557681 14.281706 14.201156 13.243587 13.911910 1.804779 1.804822 0.000000 C18H16O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1889999999998 AuxInfo=1/0/N:24,23,22,17,18,19,20,16,12,14,21,11,9,8,15,7,10,13,5,4,6,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s4s7;s5s7;s8;s2s10;s9;s3s12s13;s9s11;s14;s14;s17;s18;s6s19s20;s2;s3;s6;s12;s16;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5600330 0.0961029 0.0828874 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 12248 LenP2D= 38449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.04D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1145.07796081127 -1145.16896237674 -0.091001565472 -1145.18610005462 -0.017137677878 -1144.76607940225 0.420020652374 -1145.37197546306 -0.605896060814 -1145.39321042471 -0.021234961646 -1145.40054170796 -0.007331283257 -1145.40100566626 -0.000463958292 -1145.40104026145 -0.000034595197 -1145.40104944605 -0.000009184599 -1145.40108303656 -0.000033590510 -1145.40108300757 0.000000028992 -1145.40108331136 -0.000000303785 -1145.40108342313 -0.000000111770 -1145.40108351430 -0.000000091171 -1145.40108351651 -0.000000002217 -1145.40108351672 -0.000000000210 -1145.40108351675 -0.000000000032 -1145.40108351671 0.000000000045 -1145.40108352 19 1.140094120802e+03 -6.536403449911e+03 2.320953003300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680666. IVT= 244838 IEndB= 244838 NGot= 2818572288 MDV= 2129064695 LenX= 2129064695 LenY= 2128990270 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447916. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.31D+03 2.53D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 3.45D+02 2.43D+00. 120 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.59D+00 9.61D-02. 120 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 8.14D-04 1.98D-03. 98 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.44D-07 3.58D-05. 20 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.81D-11 4.50D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 3.46D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 600 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 449.801 9.794 247.541 0.034 4.386 101.595 770.506 62.589 613.363 6.331 28.329 157.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2940.300S Tue Sep 5 12:45:42 2017 -18.84328 -18.81372 -18.78889 -18.78575 -18.77193 -18.75131 -10.00503 -9.99114 -9.98929 -9.98724 -9.97932 -9.97929 -9.96667 -9.96609 -9.93787 -9.93772 -9.93476 -9.93024 -9.92796 -9.92793 -9.92645 -9.92286 -9.92037 -9.91137 -1.02731 -0.98976 -0.97488 -0.96459 -0.94896 -0.92796 -0.80522 -0.79002 -0.75322 -0.72205 -0.70229 -0.69637 -0.68537 -0.65882 -0.64272 -0.62899 -0.60127 -0.58530 -0.56843 -0.55452 -0.54504 -0.51050 -0.50202 -0.49009 -0.48584 -0.47039 -0.45188 -0.44674 -0.44153 -0.43027 -0.42446 -0.42223 -0.41678 -0.40745 -0.40065 -0.39673 -0.39250 -0.38795 -0.38091 -0.37445 -0.37272 -0.37074 -0.36488 -0.35605 -0.35530 -0.34199 -0.33974 -0.32791 -0.31342 -0.31005 -0.30508 -0.29642 -0.29179 -0.27837 -0.25406 -0.24921 -0.24802 -0.23633 -0.21341 -0.21054 -0.19934 -0.18473 -0.10432 -0.06462 -0.05538 -0.03100 -0.01442 0.02166 0.02668 0.03708 0.04411 0.06094 0.07686 0.07703 0.08832 0.09593 0.10461 0.11527 0.11996 0.13074 0.13151 0.13530 0.14106 0.14510 0.15434 0.15789 0.16371 0.16719 0.16876 0.17717 0.17738 0.18529 0.18787 0.19114 0.19280 0.20626 0.20974 0.21369 0.21622 0.22266 0.22736 0.23573 0.24108 0.24632 0.25003 0.25641 0.26312 0.26641 0.27166 0.27524 0.28179 0.28195 0.28723 0.29547 0.30237 0.30733 0.31318 0.31622 0.31632 0.31749 0.32710 0.33175 0.34064 0.34368 0.35297 0.35682 0.36338 0.36700 0.37276 0.38076 0.38390 0.38946 0.39452 0.40066 0.40201 0.40836 0.41639 0.41882 0.42451 0.43045 0.43390 0.44762 0.44972 0.46444 0.47052 0.47638 0.49134 0.50106 0.50768 0.51492 0.52968 0.54796 0.55643 0.57387 0.57962 0.58973 0.59119 0.59835 0.61641 0.63306 0.64126 0.65335 0.70893 0.71885 0.72329 0.72606 0.73859 0.75278 0.76018 0.76878 0.77120 0.77828 0.79832 0.82340 0.83130 0.83782 0.84977 0.86428 0.86977 0.89353 0.89750 0.90556 0.91683 0.92977 0.94340 0.95213 0.97632 0.99034 0.99863 1.00407 1.01083 1.01892 1.02565 1.03137 1.04195 1.05394 1.06542 1.07181 1.07824 1.09668 1.10151 1.11828 1.12261 1.12899 1.14220 1.16670 1.17412 1.18038 1.18896 1.21556 1.22442 1.23949 1.26519 1.28794 1.33970 1.38362 1.44119 1.48483 1.65479 1.71411 1.72948 1.76491 1.80564 1.81049 22.22181 22.38625 22.46874 22.49610 22.50625 22.52505 22.52749 22.55424 22.56209 22.57171 22.58188 22.66726 22.68807 22.69522 22.70794 22.74228 22.77034 22.78571 41.50438 41.53667 41.54094 41.56043 41.56849 41.57467 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.293227 -0.303733 -0.280640 -0.435667 -0.349941 -0.254443 -0.002673 0.269063 0.252140 0.139866 0.256425 -0.596823 0.030371 0.341643 0.269905 -0.433269 -0.351788 -0.356690 -0.367545 -0.353007 0.324165 -0.517392 -0.520021 -0.536328 0.283737 0.250724 0.232296 0.269444 0.257634 0.246250 0.382922 0.281604 0.225614 0.214925 0.273906 0.217124 0.229166 0.226687 0.226609 0.250967 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O C C C C C C C C C C C C C C C C C C -0.293227 -0.303733 -0.280640 -0.052745 -0.349941 -0.254443 -0.002673 0.269063 0.252140 0.139866 0.256425 -0.313086 0.030371 0.341643 0.269905 -0.182545 -0.119492 -0.087246 -0.109911 -0.106757 0.324165 0.204750 0.200175 0.167935 0.00000 1.60175595e+00 1.66006960e+00 1.72679177e-01 4.49800728e+02 9.79418150e+00 2.47541250e+02 3.40466015e-02 4.38623837e+00 1.01595017e+02 -5.9851 0.0004 0.0006 0.0008 1.5967 4.8636 17.0176 30.5827 56.0009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0043 30.5767 55.9702 65.1259 67.5633 81.5984 86.5024 103.6804 132.0620 140.6254 163.1400 179.6233 189.6849 195.0324 218.3670 227.1495 233.5196 250.7328 274.8501 304.4393 316.3692 334.4379 349.5582 379.2672 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